ID: ALA475201

Max Phase: Preclinical

Molecular Formula: C16H12N4O6S

Molecular Weight: 388.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C1=C(O)c2ccccc2S(=O)(=O)N1

Standard InChI:  InChI=1S/C16H12N4O6S/c21-15-12-3-1-2-4-13(12)27(25,26)19-14(15)16(22)18-17-9-10-5-7-11(8-6-10)20(23)24/h1-9,19,21H,(H,18,22)/b17-9+

Standard InChI Key:  AAZPXMXXXXUNAW-RQZCQDPDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.36

Molecular Weight (Monoisotopic): 388.0478

AlogP: 1.26

#Rotatable Bonds: 4

Polar Surface Area: 151.00

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.92

CX Basic pKa: 0.44

CX LogP: 1.23

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.51

References

1. Zia-ur-Rehman M, Choudary JA, Elsegood MR, Siddiqui HL, Khan KM..  (2009)  A facile synthesis of novel biologically active 4-hydroxy-N'-(benzylidene)-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxides.,  44  (3): [PMID:18804313] [10.1016/j.ejmech.2008.08.002]

Source

Source(1):

• Scientific Literature